Theoretical investigation of hydrogen bonding in Watson-Crick, Hoogestein and their reversed and other models: comparison and analysis for configurations of adenine-thymine base pairs in 9 models
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran
Behzad Chahkandi Islamic Azad University, Shahrood Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure THEOCHEM | ||
| Dergi ISSN | 0166-1280 | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2005 |
| Cilt / Sayı / Sayfa | 714 / 1 / 43–60 | DOI | 10.1016/j.theochem.2004.09.048 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84961980723&partnerID=MN8TOARS | ||
| Özet |
| Hydrogen bonding in Watson-Crick, reversed Watson-Crick, Hoogestein, reversed Hoogestein and other configurations of adenine-thymine base pairs have been studied with theoretical methods. In order to determine the optimized geometries, energies, dipole moments, atomic charges, thermo chemical analysis and other properties of hydrogen bonding in A-T base pairs, we have performed quantum chemical ab initio and density functional calculations at HF/6-31G (d,p), B3LYP/6-31G (d) and B3LYP/6-31G (d,p) levels in gas phase and solution. The solvent effect is taken into account via the self-consistent reaction field (SCRF) method. We optimized the geometries of A-T base pairs in various solvents (water, methanol, ethanol and acetone) with Polarized Continuum Model (PCM). Best agreement with available gas phase experimental A-T bond enthalpies (-12.1 kcal mol-1) is obtained at the B3LYP/6-31G (d,p) level, which (for 298 K) yields -12.44 kcal mol-1, deviating by as little as -0.34 kcal mol-1 from experimental. Bond enthalpies of A-T (1) base pair in various solvents at the B3LYP/6-31G (d) level are -2.30, -2.64, -3.03 and -8.06 kcal mol-1 in water, methanol, ethanol and acetone, respectively, these results show that with increasing dielectric constant of solvent the bond enthalpies of A-T base pairs decrease. The bond enthalpy of A-T (9) model is larger than other models in gas phase and various solvents. In addition for further correction about interaction energies between A and T, the basis set super position error (BSSE), has been computed. In Watson-Crick base pair, A-T (1), the distances for (N |
| Anahtar Kelimeler |
| Ab initio | B3LYP | Hoogestein | NBO | PCM | Solvent effect | Watson-Crick base pairs |
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Theoretical investigation of hydrogen bonding in Watson-Crick, Hoogestein and their reversed and other models: comparison and analysis for configurations of adenine-thymine base pairs in 9 models
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| Atıf Sayıları | |
| Web of Science | 62 |
| Scopus | 84 |